N-tert-butyl-4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[(3-fluoro-4-methylphenyl)methyl]benzamide

C31H34ClFN4O4S — CID 166347883

IUPACN-tert-butyl-4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[(3-fluoro-4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CN(C(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3c(C)n(C)n(-c4ccccc4)c3=O)c2)C(C)(C)C)cc1F
InChIInChI=1S/C31H34ClFN4O4S/c1-20-13-14-22(17-26(20)33)19-36(31(3,4)5)29(38)23-15-16-25(32)27(18-23)42(40,41)35(7)28-21(2)34(6)37(30(28)39)24-11-9-8-10-12-24/h8-18H,19H2,1-7H3
InChIKeyVLDGOYOUKYWJRG-UHFFFAOYSA-N
MW613.16 g/mol
LogP5.85
Rot. Bonds7

About N-tert-butyl-4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[(3-fluoro-4-methylphenyl)methyl]benzamide

N-tert-butyl-4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[(3-fluoro-4-methylphenyl)methyl]benzamide (PubChem CID 166347883) has the molecular formula C31H34ClFN4O4S and a molecular weight of 613.16 g/mol. Its IUPAC name is N-tert-butyl-4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[(3-fluoro-4-methylphenyl)methyl]benzamide.

Molecular Properties

Compound NameN-tert-butyl-4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[(3-fluoro-4-methylphenyl)methyl]benzamide
PubChem CID166347883
Molecular FormulaC31H34ClFN4O4S
Molecular Weight613.16 g/mol
Exact Mass612.20
IUPAC NameN-tert-butyl-4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[(3-fluoro-4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CN(C(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3c(C)n(C)n(-c4ccccc4)c3=O)c2)C(C)(C)C)cc1F
InChIInChI=1S/C31H34ClFN4O4S/c1-20-13-14-22(17-26(20)33)19-36(31(3,4)5)29(38)23-15-16-25(32)27(18-23)42(40,41)35(7)28-21(2)34(6)37(30(28)39)24-11-9-8-10-12-24/h8-18H,19H2,1-7H3
InChIKeyVLDGOYOUKYWJRG-UHFFFAOYSA-N
XLogP5.85
TPSA84.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.16
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[(3-fluoro-4-methylphenyl)methyl]benzamide?
The IUPAC name of N-tert-butyl-4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[(3-fluoro-4-methylphenyl)methyl]benzamide (CID 166347883) is N-tert-butyl-4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[(3-fluoro-4-methylphenyl)methyl]benzamide.
What is the SMILES notation for N-tert-butyl-4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[(3-fluoro-4-methylphenyl)methyl]benzamide?
The canonical SMILES for N-tert-butyl-4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[(3-fluoro-4-methylphenyl)methyl]benzamide is Cc1ccc(CN(C(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3c(C)n(C)n(-c4ccccc4)c3=O)c2)C(C)(C)C)cc1F.
What is the InChIKey of N-tert-butyl-4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[(3-fluoro-4-methylphenyl)methyl]benzamide?
The InChIKey is VLDGOYOUKYWJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClFN4O4S/c1-20-13-14-22(17-26(20)33)19-36(31(3,4)5)29(38)23-15-16-25(32)27(18-23)42(40,41)35(7)28-21(2)34(6)37(30(28)39)24-11-9-8-10-12-24/h8-18H,19H2,1-7H3.
What are the key properties of N-tert-butyl-4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[(3-fluoro-4-methylphenyl)methyl]benzamide?
N-tert-butyl-4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[(3-fluoro-4-methylphenyl)methyl]benzamide has a molecular weight of 613.16 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]-N-[(3-fluoro-4-methylphenyl)methyl]benzamide is sourced from PubChem (CID 166347883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).